N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase编号: 739511
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(CN(C(=O)CCC2C(=O)NC(=O)N2)C)c(onc1C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C13H18N4O4/c1-7-9(8(2)21-16-7)6-17(3)11(18)5-4-10-12(19)15-13(20)14-10/h10H,4-6H2,1-3H3,(H2,14,15,19,20)
• InChIKey: AOLZYQPHJOUNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(2,5-dioxo-4-imidazolidinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.633148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1743215
• LogD (pH = 7.4): -1.1767504
• Log P: -1.1742474
• 摩尔折射率: 73.7418 cm^3
• 极化性: 27.637129 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.33
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5